Related papers: Atom probe analysis of BaTiO3 enabled by metallic …
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO$_3$…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the…
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite substrates. We obtain a phase diagram in temperature and misfit…
Thermoelectric materials, enabling the directing conversion between heat and electricity, are one of the promising candidates for overcoming environmental pollution and the upcoming energy shortage caused by the over-consumption of fossil…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…
Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…
Pt/Ti metallisation bilayers are used as bottom electrodes for ferroelectric thin films. During deposition of the ferroelectric films, these electrodes are exposed to elevated temperatures causing modifications of the Pt/Ti bottom…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
Defect engineering is an effective and powerful tool to control existing material properties and create completely new ones, which are symmetry-forbidden in a defect-free crystal. This letter reports on the creation of piezoelectrically…
Ferroelectric membranes transferred onto arbitrary substrates provide reduced mechanical clamping at the interfaces that can diminish the effective polarization-rotation barrier offering a pathway to engineer larger electromechanical and…
Artificial PbTiO$_{3}$/SrTiO$_{3}$ superlattices were constructed using off-axis RF magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the…
A new lead-free (1-x)Li0.12Na0.88NbO3-xBaTiO3 (0 to x to 40) piezoelectric ceramics have been prepared using conventional ceramics processing route. Structural analysis revealed an existence of morphotropic phase boundary (MPB), separating…
We have investigated the crystal structure and the ferroelectric properties of BaTiO3 thin films with YBa2Cu3O7-d as the bottom and Au as the top electrode. Epitaxial heterostructures of YBa2Cu3O7-d and BaTiO3 were prepared by dc and rf…
Single-phase perovskite 5 at.% Mn-doped and undoped polycrystalline BaTiO3 thin films have been grown under different oxygen partial pressures by pulsed laser deposition on platinum-coated sapphire substrates. Ferroelectricity is only…
We report first principles density functional perturbation theory calculations and inelastic neutron scattering measurements of the phonon density of states, dispersion relations and electromechanical response of PbTiO3, BaTiO3 and SrTiO3.…
First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic…
Broadband dielectric spectroscopy (BDS) of pure 5OCB and nanocolloids consisting of 5OCB and paraelectric or ferroelectric BaTiO${_3}$ nanoparticles (NPs) was performed on varying pressure or temperature. We found strong impact of NPs on…